(8aR)-7-(4-phenylbutan-2-yl)-hexahydro-1H-[1,3]thiazolo[3,4-a]piperazine-5,8-dione

• ChemBase ID: 211028
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: N12[C@H](C(=O)N(CC1=O)C(CCc1ccccc1)C)CSC2
• Canonical SMILES: CC(N1CC(=O)N2[C@H](C1=O)CSC2)CCc1ccccc1
• InChI: InChI=1S/C16H20N2O2S/c1-12(7-8-13-5-3-2-4-6-13)17-9-15(19)18-11-21-10-14(18)16(17)20/h2-6,12,14H,7-11H2,1H3/t12?,14-/m0/s1
• InChIKey: VRYSNFITELMPDF-PYMCNQPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8aR)-7-(4-phenylbutan-2-yl)-hexahydro-1H-[1,3]thiazolo[3,4-a]piperazine-5,8-dione
• IUPAC Traditional name: (8aR)-7-(4-phenylbutan-2-yl)-tetrahydro-[1,3]thiazolo[3,4-a]piperazine-5,8-dione

Database IDs

• PubChem SID: 164266938
• PubChem CID: 16403617

CALCULATED PROPERTIES

• Acid pKa: 17.832191
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5892212
• LogD (pH = 7.4): 1.5892212
• Log P: 1.5892212
• Molar Refractivity: 83.8339 cm^3
• Polarizability: 32.772247 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds